7-(cyclobutylmethyl)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 653860
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1c(noc1C1CCCC1)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1noc(n1)C1CCCC1)CC1CCC1
• InChI: InChI=1S/C21H32N4O2/c26-20-21(9-4-11-25(20)13-16-5-3-6-16)10-12-24(15-21)14-18-22-19(27-23-18)17-7-1-2-8-17/h16-17H,1-15H2
• InChIKey: OCWJEIWBCKIROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6670284
• LogD (pH = 7.4): 3.0042024
• Log P: 3.1385736
• 摩尔折射率: 104.9253 cm^3
• 极化性: 40.178947 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.66
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5